-
(Please use for Q&A)
Hi, thanks for your great R package future which really convenient to run long-long task.
**Describe the bug**
A clear and concise description of what the bug is.
```…
-
Figured I'd post the other issue related to the conservation errors @oksanaguba has been tracking down.
For SHOC to conserve water mass, it really needs to conserve $\rho r_t$, where $r_t$ is total…
-
hello,professor Furstj. I've read your paper and I'm very interested in your work.
There's a bit of code in the file forwadSweep.H that I'm confused about, and I've posted below
` rRho += (ac + …
-
Hi. I've been playing with QCG to look at the aquation of the noble gases, as a prelude to QCG simulations of noble gas binding to cucurbiturils in the presence of explicit waters.
I'm using the pr…
-
After a few QCG runs with xtb & crest compiled with gfortran/gcc, I decided to try a meson build with Intel oneAPI compilers.
Two short (1ps) gsolv test runs, with and without --xtbiff, produce th…
-
If we add `-ffpe-trap=invalid` as a compiler flag to fortran builds, I see this error:
```
34: Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation.
34:
34…
-
#158 documents an issue with crest 2.12 so I have built the current crest and xtb development codes with meson and compiled with gfortran/gcc on a Ubuntu 22.04 VM (under Parallels 18 on macos Mojave).…
-
At the moment, using
```R
library(oce)
data(ctd)
plotProfile(ctd, xtype=ctd[["SA"]]/10)
```
yields a plot with no label on the top axis. In a discussion with @richardsc I suggested that maybe I…
-
Hello, and thank you for developing such an outstanding tool!
I have three questions:
1. I'm dealing with some linear open shell molecule. As far as I know, GFNFF is not robust on open shell compou…
-
Currently, in both the CaCO3 carbon cycle calculation, l. 429:
```Fortran
alk = (powtra(i,j,k,ipowaal) - (anaerob(i,k)+aerob(i,k))*16.) / rrho
```
and the update of alkalinity, l. 539-540
```…